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 Polarization calculation Date: 2020/10/03 22:05 Name: Sergey Hello all,I'm studying a MOF structure, and the part of the study is to calculate polarization using Berry Phase approach. When I performed these calculations for relaxed structure I got the following results:************************************************************************************************************************************ polB: code for calculating the electric polarization of bulk systems Copyright (C), 2006-2019, Fumiyuki Ishii, Naoya Yamaguchi and Taisuke Ozaki This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL.************************************************************************************************************************************Read the scfout file (TMCM.scfout)***The file format of the SCFOUT file: 3And it supports the following functions:- jx- polB- kSpin- Z2FH- calB*** Previous eigenvalue solver = Band atomnum = 84 ChemP = -0.141551193615 (Hartree) E_Temp = 300.000000000000 (K) Total_SpinS = 0.000000000002 (K) Spin treatment = collinear spin-polarized r-space primitive vector (Bohr) tv1= 18.317201 0.000209 -0.040939 tv2= 0.000099 29.965707 0.000204 tv3= -1.161491 0.000686 12.377636 k-space primitive vector (Bohr^-1) rtv1= 0.343093 -0.000001 0.032195 rtv2= -0.000002 0.209679 -0.000012 rtv3= 0.001135 -0.000003 0.507730 Cell_Volume=6792.509631 (Bohr^3) Specify the number of grids to discretize reciprocal a-, b-, and c-vectors (e.g 2 4 3) .....*************************************************************** Electric polarization (muC/cm^2) : Berry phase *************************************************************** Background Core Electron Total Px -0.00000000 1959.68575398 -0.00000000 1959.68575398 Py -0.00000000 3786.09521997 -0.00000000 3786.09521997 Pz -0.00000000 1526.08278156 -0.00000000 1526.08278156I'm confused by these results. It seems that there is no contributions from electrons, which is strange. Other plane-waves codes give different results (non zero polarization along 101 direction).Any advice? Thanks, Sergey
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